N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine

C22H41N3 — CID 58428254

IUPACN'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine
SMILESC/C=C/C(=N\CCNCCN(C)CCCC)C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H41N3/c1-7-9-17-25(6)18-16-23-14-15-24-20(11-8-2)21-19(3)12-10-13-22(21,4)5/h8,11,23H,7,9-10,12-18H2,1-6H3/b11-8+,24-20+
InChIKeyUWLBVYWPPLACSF-MOELVEIPSA-N
MW347.59 g/mol
LogP4.85
Rot. Bonds11

About N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine

N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine (PubChem CID 58428254) has the molecular formula C22H41N3 and a molecular weight of 347.59 g/mol. Its IUPAC name is N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine
PubChem CID58428254
Molecular FormulaC22H41N3
Molecular Weight347.59 g/mol
Exact Mass347.33
IUPAC NameN'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine
SMILESC/C=C/C(=N\CCNCCN(C)CCCC)C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H41N3/c1-7-9-17-25(6)18-16-23-14-15-24-20(11-8-2)21-19(3)12-10-13-22(21,4)5/h8,11,23H,7,9-10,12-18H2,1-6H3/b11-8+,24-20+
InChIKeyUWLBVYWPPLACSF-MOELVEIPSA-N
XLogP4.85
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5-ethyl-5-methylnon-1-en-2-yl)hexane-1,6-diamine
CID 139543862
N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine
CID 139543865
N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine;ethane
CID 144722003
2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane
CID 155596747
1-[1-[(E)-3-ethenyl-2-methyl-4-methyliminohex-2-enyl]cyclohexyl]-N-methylmethanamine
CID 156224936
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]azaniumylethyl-dimethylazanium
CID 21722397
N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine
CID 144722004
N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine
CID 155596748

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine (CID 58428254) is N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine is C/C=C/C(=N\CCNCCN(C)CCCC)C1=C(C)CCCC1(C)C.
What is the InChIKey of N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine?
The InChIKey is UWLBVYWPPLACSF-MOELVEIPSA-N. The full InChI is InChI=1S/C22H41N3/c1-7-9-17-25(6)18-16-23-14-15-24-20(11-8-2)21-19(3)12-10-13-22(21,4)5/h8,11,23H,7,9-10,12-18H2,1-6H3/b11-8+,24-20+.
What are the key properties of N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine?
N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine has a molecular weight of 347.59 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 58428254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).